2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid

C18H30O7 — CID 141245689

IUPAC2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCC=CC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(21)22)18(25,17(23)24)13-15(19)20/h11-12,14,25H,2-10,13H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKUCNIBNVRKQCOW-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.06
Rot. Bonds15

About 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid

2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid (PubChem CID 141245689) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid
PubChem CID141245689
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCC=CC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(21)22)18(25,17(23)24)13-15(19)20/h11-12,14,25H,2-10,13H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKUCNIBNVRKQCOW-UHFFFAOYSA-N
XLogP3.06
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid (CID 141245689) is 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid is CCCCCCCCCCC=CC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid?
The InChIKey is KUCNIBNVRKQCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(21)22)18(25,17(23)24)13-15(19)20/h11-12,14,25H,2-10,13H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid?
2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid has a molecular weight of 358.43 g/mol, XLogP of 3.06, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypentadec-4-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 141245689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).